material

Na
ID:

mp-567772
DOI:

10.17188/1272892

Tags: High pressure experimental phase Sodium - HP, cI16

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.015 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.04 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Na
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <1 0 0> <1 0 0> -0.209 211.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> -0.209 281.4
Mg (mp-153) <1 0 0> <1 0 0> -0.114 281.4
C (mp-48) <0 0 1> <1 0 0> -0.112 211.1
Ni (mp-23) <1 1 1> <1 0 0> -0.108 211.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.086 281.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -0.052 298.5
ZnO (mp-2133) <1 1 1> <1 0 0> -0.040 281.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.033 281.4
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.005 281.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 281.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 298.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 121.9
C (mp-66) <1 1 0> <1 1 0> 0.000 199.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 281.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.003 281.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 281.4
InP (mp-20351) <1 0 0> <1 0 0> 0.004 70.4
GaN (mp-804) <1 0 1> <1 0 0> 0.005 211.1
Au (mp-81) <1 0 0> <1 0 0> 0.007 70.4
Cu (mp-30) <1 1 0> <1 1 0> 0.007 298.5
InP (mp-20351) <1 1 0> <1 1 0> 0.007 99.5
Ni (mp-23) <1 1 0> <1 1 0> 0.007 298.5
Au (mp-81) <1 1 0> <1 1 0> 0.011 99.5
GaN (mp-804) <1 1 1> <1 0 0> 0.012 281.4
Au (mp-81) <1 1 1> <1 1 1> 0.012 121.9
Ag (mp-124) <1 0 0> <1 0 0> 0.014 70.4
GaTe (mp-542812) <0 0 1> <1 1 0> 0.015 298.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.018 281.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.022 140.7
Ag (mp-124) <1 1 0> <1 1 0> 0.024 99.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.024 211.1
Ag (mp-124) <1 1 1> <1 1 1> 0.027 121.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.029 298.5
Mg (mp-153) <1 0 1> <1 0 0> 0.033 211.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.034 70.4
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.041 243.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.041 281.4
Al (mp-134) <1 0 0> <1 1 1> 0.044 243.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.045 140.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.053 281.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.057 99.5
Mg (mp-153) <1 1 1> <1 0 0> 0.059 281.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.064 298.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.070 70.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 281.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.079 281.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.097 140.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.116 99.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.133 121.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
-1 11 11 0 0 0
11 -1 11 0 0 0
11 11 -1 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
-38.3 42.5 42.5 0 0 0
42.5 -38.3 42.5 0 0 0
42.5 42.5 -38.3 0 0 0
0 0 0 148.2 0 0
0 0 0 0 148.2 0
0 0 0 0 0 148.2
Shear Modulus GV
2 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
-4.81
Poisson's Ratio
-0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UCo (mp-1080107) 0.3678 0.000 2
Be (mp-1008501) 0.6488 0.051 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv
Final Energy/Atom
-1.2972 eV
Corrected Energy
-10.3774 eV
Uncorrected energy = -10.3774 eV Corrected energy = -10.3774 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 159431
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium - HP, cI16

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)